(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

C33H35N5O4 — CID 102011966

IUPAC(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1
InChIInChI=1S/C33H35N5O4/c39-30-20-24(17-22-9-3-1-4-10-22)31(40)37-29(19-25-21-36-27-14-8-7-13-26(25)27)33(42)38-28(32(41)35-16-15-34-30)18-23-11-5-2-6-12-23/h1-14,21,24,28-29,36H,15-20H2,(H,34,39)(H,35,41)(H,37,40)(H,38,42)/t24-,28+,29+/m1/s1
InChIKeyNJIMLLFTUQFKQV-MHZHKKNFSA-N
MW565.67 g/mol
LogP2.42
Rot. Bonds6

About (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 102011966) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

Compound Name(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
PubChem CID102011966
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
SMILESO=C1C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1
InChIInChI=1S/C33H35N5O4/c39-30-20-24(17-22-9-3-1-4-10-22)31(40)37-29(19-25-21-36-27-14-8-7-13-26(25)27)33(42)38-28(32(41)35-16-15-34-30)18-23-11-5-2-6-12-23/h1-14,21,24,28-29,36H,15-20H2,(H,34,39)(H,35,41)(H,37,40)(H,38,42)/t24-,28+,29+/m1/s1
InChIKeyNJIMLLFTUQFKQV-MHZHKKNFSA-N
XLogP2.42
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S,8R,12S)-12-amino-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
CID 11181078
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
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(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
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(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid
CID 10101547

Frequently Asked Questions

What is the IUPAC name of (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The IUPAC name of (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 102011966) is (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.
What is the SMILES notation for (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The canonical SMILES for (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is O=C1C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1.
What is the InChIKey of (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
The InChIKey is NJIMLLFTUQFKQV-MHZHKKNFSA-N. The full InChI is InChI=1S/C33H35N5O4/c39-30-20-24(17-22-9-3-1-4-10-22)31(40)37-29(19-25-21-36-27-14-8-7-13-26(25)27)33(42)38-28(32(41)35-16-15-34-30)18-23-11-5-2-6-12-23/h1-14,21,24,28-29,36H,15-20H2,(H,34,39)(H,35,41)(H,37,40)(H,38,42)/t24-,28+,29+/m1/s1.
What are the key properties of (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 565.67 g/mol, XLogP of 2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 102011966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).